3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine

C12H21NO2S2 — CID 114187660

IUPAC3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
SMILESC#CCSCCNC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H21NO2S2/c1-3-8-16-9-7-13-11-5-4-6-12(10-11)17(2,14)15/h1,11-13H,4-10H2,2H3
InChIKeyDTAQUGDECKLMJK-UHFFFAOYSA-N
MW275.44 g/mol
LogP1.30
Rot. Bonds6

About 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine

3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine (PubChem CID 114187660) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
PubChem CID114187660
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
SMILESC#CCSCCNC1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H21NO2S2/c1-3-8-16-9-7-13-11-5-4-6-12(10-11)17(2,14)15/h1,11-13H,4-10H2,2H3
InChIKeyDTAQUGDECKLMJK-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
CID 114187361
ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate
CID 104879739
2-[(3-methylsulfonylcyclohexyl)amino]ethyl carbamate
CID 83211078
trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine
CID 97096018
2-[3-[(3-methylsulfonylcyclohexyl)amino]propoxy]ethanol
CID 106309815
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-methylsulfonylcyclohexan-1-amine
CID 114515525
N-(2-prop-2-ynylsulfanylethyl)oxan-3-amine
CID 115891550
N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine
CID 114202259
3-[[(3-methylsulfonylcyclohexyl)amino]methyl]cyclopentan-1-ol
CID 114147362
[4-[[(3-methylsulfonylcyclohexyl)amino]methyl]phenyl]methanol
CID 107230919
N-[(4-fluorophenyl)methyl]-3-methylsulfonylcyclohexan-1-amine
CID 79003256
2-methyl-N-(2-prop-2-ynylsulfanylethyl)thian-3-amine
CID 106426333

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine (CID 114187660) is 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine is C#CCSCCNC1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
The InChIKey is DTAQUGDECKLMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c1-3-8-16-9-7-13-11-5-4-6-12(10-11)17(2,14)15/h1,11-13H,4-10H2,2H3.
What are the key properties of 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine is sourced from PubChem (CID 114187660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).